4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C13H14ClN5O2 — CID 23487347

IUPAC4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN5O2/c1-2-6-15-12-11(19(20)21)13(17-8-16-12)18-10-5-3-4-9(14)7-10/h3-5,7-8H,2,6H2,1H3,(H2,15,16,17,18)
InChIKeyHBGUOACTPBGZMG-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.60
Rot. Bonds6

About 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 23487347) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID23487347
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN5O2/c1-2-6-15-12-11(19(20)21)13(17-8-16-12)18-10-5-3-4-9(14)7-10/h3-5,7-8H,2,6H2,1H3,(H2,15,16,17,18)
InChIKeyHBGUOACTPBGZMG-UHFFFAOYSA-N
XLogP3.60
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487362
6-(2-tert-butylhydrazinyl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532548
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22526205
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
CID 62101847
6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531660

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 23487347) is 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is HBGUOACTPBGZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-2-6-15-12-11(19(20)21)13(17-8-16-12)18-10-5-3-4-9(14)7-10/h3-5,7-8H,2,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 307.74 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).